CAS RN: 129587-49-1
1-BROMO-1,1,2,2-TETRAFLUORO-4-IODOBUTANE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251031 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS129587-49-1
- Purity/Analytical Methods: >99.0%
129587-49-1 / 1-bromo-1,1,2,2-tetrafluoro-4-iodobutane
Basic Information
CAS
129587-49-1
Multi CAS
No
Molecular Formula
C4H4BrF4I
Molecular Weight
334.880000
Exact Mass
333.847720
SMILES
C(CI)C(C(F)(F)Br)(F)F
InChI
InChI=1S/C4H4BrF4I/c5-4(8,9)3(6,7)1-2-10/h1-2H2
InChIKey
RVTKVMQIEJXBMP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
42.33
TPSA
0.0000
LogP / Solubility
WLOGP
3.43
MLOGP
3.04
XLogP3
3.9
Consensus LogP
3.46
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
